3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide

C15H10ClFN2O2S — CID 75493483

IUPAC3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide
SMILESN#CC(C(=O)NC1CC1)C(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C15H10ClFN2O2S/c16-12-9-4-1-7(17)5-11(9)22-14(12)13(20)10(6-18)15(21)19-8-2-3-8/h1,4-5,8,10H,2-3H2,(H,19,21)
InChIKeyGSKKDJOWLHAKAC-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.29
Rot. Bonds4

About 3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide

3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide (PubChem CID 75493483) has the molecular formula C15H10ClFN2O2S and a molecular weight of 336.78 g/mol. Its IUPAC name is 3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide.

Molecular Properties

Compound Name3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide
PubChem CID75493483
Molecular FormulaC15H10ClFN2O2S
Molecular Weight336.78 g/mol
Exact Mass336.01
IUPAC Name3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide
SMILESN#CC(C(=O)NC1CC1)C(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C15H10ClFN2O2S/c16-12-9-4-1-7(17)5-11(9)22-14(12)13(20)10(6-18)15(21)19-8-2-3-8/h1,4-5,8,10H,2-3H2,(H,19,21)
InChIKeyGSKKDJOWLHAKAC-UHFFFAOYSA-N
XLogP3.29
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide?
The IUPAC name of 3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide (CID 75493483) is 3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide.
What is the SMILES notation for 3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide?
The canonical SMILES for 3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide is N#CC(C(=O)NC1CC1)C(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide?
The InChIKey is GSKKDJOWLHAKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2O2S/c16-12-9-4-1-7(17)5-11(9)22-14(12)13(20)10(6-18)15(21)19-8-2-3-8/h1,4-5,8,10H,2-3H2,(H,19,21).
What are the key properties of 3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide?
3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide has a molecular weight of 336.78 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-6-fluoro-1-benzothiophen-2-yl)-2-cyano-N-cyclopropyl-3-oxopropanamide is sourced from PubChem (CID 75493483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).